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CAS 1189106-86-2 4-Bromo-6,8-difluoro-2-methylquinoline molecular structure lightbox
CAS RN: 1189106-86-2

4-Bromo-6,8-difluoro-2-methylquinoline

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  • Product code: starshine_CAS1189106-86-2
  • Purity/Analytical Methods: >99.0%
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1189106-86-2 / 4-bromo-6,8-difluoro-2-methylquinoline

4-Bromo-6,8-difluoro-2-methylquinoline | DTXSID40670963 | RefChem:290967

Standard CAS: 1189106-86-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1189106-86-2
Multi CAS
No
Molecular Formula
C10H6BrF2N
Molecular Weight
258.060000
Exact Mass
256.965170
SMILES
CC1=CC(=C2C=C(C=C(C2=N1)F)F)Br
InChI
InChI=1S/C10H6BrF2N/c1-5-2-8(11)7-3-6(12)4-9(13)10(7)14-5/h2-4H,1H3
InChIKey
BMDJTKNFPQFHEW-UHFFFAOYSA-N
Synonyms
4-Bromo-6,8-difluoro-2-methylquinoline DTXSID40670963 RefChem:290967 DTXCID80621712 MFCD12675031

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.1
H-bond acceptors
1
Molar refractivity
54.1
TPSA
12.89

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3.5
Consensus LogP
3.41
Log S (ESOL)
-4.23
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501

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